(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid

C13H14F3NO4 — CID 25323944

IUPAC(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
SMILESO=C(N[C@@H](CC[C@@H](O)C(F)(F)F)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)10(18)7-6-9(12(20)21)17-11(19)8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2,(H,17,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyJSBGFGISEDFDKJ-VHSXEESVSA-N
MW305.25 g/mol
LogP1.57
Rot. Bonds6

About (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid

(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid (PubChem CID 25323944) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
PubChem CID25323944
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid
SMILESO=C(N[C@@H](CC[C@@H](O)C(F)(F)F)C(=O)O)c1ccccc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)10(18)7-6-9(12(20)21)17-11(19)8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2,(H,17,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyJSBGFGISEDFDKJ-VHSXEESVSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-2-benzamido-6,6-difluoro-5-hydroxyhexanoic acid
CID 25324625
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
2-benzamido-4-oxobutanoic acid
CID 19361902
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid?
The IUPAC name of (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid (CID 25323944) is (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid.
What is the SMILES notation for (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid?
The canonical SMILES for (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid is O=C(N[C@@H](CC[C@@H](O)C(F)(F)F)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid?
The InChIKey is JSBGFGISEDFDKJ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)10(18)7-6-9(12(20)21)17-11(19)8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2,(H,17,19)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid?
(2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid has a molecular weight of 305.25 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzamido-6,6,6-trifluoro-5-hydroxyhexanoic acid is sourced from PubChem (CID 25323944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).